Related papers: Canonical-Polyadic-Decomposition of the Potential …
Engineering the free-energy surfaces (FES) of proteins and peptides is central to controlling conformational ensembles and their responses to perturbations. However, predicting how chemical modifications such as point mutations reshape the…
Variables in many massive high-dimensional data sets are structured, arising for example from measurements on a regular grid as in imaging and time series or from spatial-temporal measurements as in climate studies. Classical multivariate…
This paper aims to present the first Frequentist framework on signal region detection in high-resolution and high-order image regression problems. Image data and scalar-on-image regression are intensively studied in recent years. However,…
Multiphoton photoreduction enables high-fidelity fabrication of complex 3D microstructures, yet reliable process-structure-property (PSP) prediction remains difficult because the available data are sparse, heterogeneous, and…
Here we assess two machine-learned potentials, one using the symmetric gradient domain machine learning (sGDML) method and one based on permutationally invariant polynomials (PIPs). These are successors to a PIP potential energy surface…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
Linear least-squares regression with a "design" matrix A approximates a given matrix B via minimization of the spectral- or Frobenius-norm discrepancy ||AX-B|| over every conformingly sized matrix X. Another popular approximation is…
We introduce a novel stochastic variational inference method for Gaussian process ($\mathcal{GP}$) regression, by deriving a posterior over a learnable set of coresets: i.e., over pseudo-input/output, weighted pairs. Unlike former free-form…
Gaussian processes (GPs) have gained popularity as flexible machine learning models for regression and function approximation with an in-built method for uncertainty quantification. However, GPs suffer when the amount of training data is…
The computation of a structured canonical polyadic decomposition (CPD) is useful to address several important modeling problems in real-world applications. In this paper, we consider the identification of a nonlinear system by means of a…
We consider density estimation under measurement error with the Smoothness-Penalized Deconvolution (SPeD) estimator. The estimator has a tuning parameter regulating the smoothness of the estimate, and proper choice of this parameter is…
Tensor decomposition is a fundamental unsupervised machine learning method in data science, with applications including network analysis and sensor data processing. This work develops a generalized canonical polyadic (GCP) low-rank tensor…
Existing co-salient object detection (CoSOD) methods generally employ a three-stage architecture (i.e., encoding, consensus extraction & dispersion, and prediction) along with a typical full fine-tuning paradigm. Although they yield certain…
In this paper, we aim to recover the 3D human pose from 2D body joints of a single image. The major challenge in this task is the depth ambiguity since different 3D poses may produce similar 2D poses. Although many recent advances in this…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
Models of gravitational waveforms play a critical role in detecting and characterizing the gravitational waves (GWs) from compact binary coalescences. Waveforms from numerical relativity (NR), while highly accurate, are too computationally…
Solar energy is a clean and renewable energy. Photovoltaic (PV) power is an important way to utilize solar energy. Accurate PV power forecast is crucial to the large-scale application of PV power and the stability of electricity grid. This…
Energy reconstruction in calorimeters operating in high luminosity particle colliders has become a remarkable challenge. In this scenario, pulses from a calorimeter front-end output overlap each other (pile-up effect), compromising the…
We propose a Stochastic Gradient Descent (SGD)-type algorithm for Personalized Federated Learning which can be particularly attractive for mobile energy-limited regimes due to its low per-client computational cost. The model to be trained…
Singular Value Decomposition (SVD) has become an important technique for reducing the computational burden of Vision Language Models (VLMs), which play a central role in tasks such as image captioning and visual question answering. Although…